# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 23:43:43 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-phenyl-4-(4H-1,2,4-triazol-4-yl)quinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 9KQ  9KQ  2-phenyl-4-(4H-1,2,4-triazol-4-yl)quinazoline  ligand  32  21  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9KQ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 9KQ  N1   N  N     0  -0.441  -0.2073   0.6667   0.0588
 9KQ  C2   C  CR6   0   0.400  -1.1288  -0.3238   0.0710
 9KQ  N3   N  N     0  -0.452  -0.8448  -1.5974   0.1003
 9KQ  C4   C  CR66  0   0.270   0.4526  -1.9620   0.0459
 9KQ  C5   C  CR66  0   0.015   1.4943  -1.0046  -0.0298
 9KQ  C6   C  CR6   0   0.529   1.0445   0.3365   0.0285
 9KQ  CAA  C  CR16  0  -0.305   0.7804  -3.3346   0.0378
 9KQ  CAB  C  CR16  0  -0.236   2.0868  -3.7237  -0.0782
 9KQ  CAC  C  CR16  0  -0.248   3.1164  -2.7688  -0.2050
 9KQ  CAD  C  CR16  0  -0.303   2.8299  -1.4308  -0.1830
 9KQ  CAK  C  CR16  0  -0.279  -3.5589  -0.8677   0.0880
 9KQ  CAL  C  CR16  0  -0.240  -4.8891  -0.4809   0.0861
 9KQ  CAM  C  CR16  0  -0.252  -5.2257   0.8676   0.0686
 9KQ  CAN  C  CR16  0  -0.238  -4.2223   1.8271   0.0531
 9KQ  CAO  C  CR16  0  -0.280  -2.8898   1.4434   0.0554
 9KQ  CAP  C  CR6   0  -0.020  -2.5446   0.0915   0.0727
 9KQ  CAQ  C  CR15  0   0.097   1.7841   2.6080  -0.5823
 9KQ  NAQ  N  NR5   0  -0.537   1.9496   1.4115   0.0481
 9KQ  CAR  C  CR15  0   0.068   3.0981   1.5627   0.7680
 9KQ  NAS  N  N     0  -0.307   3.5868   2.7459   0.5755
 9KQ  NAT  N  N     0  -0.314   2.7623   3.4025  -0.2876
 9KQ  HAA  H  HCR6  0   0.276  -0.0198  -4.0587   0.1095
 9KQ  HAB  H  HCR6  0   0.278   2.3352  -4.7766  -0.0910
 9KQ  HAC  H  HCR6  0   0.279   4.1388  -3.0977  -0.3301
 9KQ  HAD  H  HCR6  0   0.285   3.6308  -0.7162  -0.3086
 9KQ  HAL  H  HCR6  0   0.262  -5.6659  -1.2338   0.0977
 9KQ  HAM  H  HCR6  0   0.263  -6.2656   1.1672   0.0668
 9KQ  HAN  H  HCR6  0   0.261  -4.4755   2.8792   0.0401
 9KQ  HAO  H  HCR6  0   0.261  -2.1143   2.1965   0.0445
 9KQ  HAQ  H  HCR5  0   0.320   0.9585   2.8197  -1.2422
 9KQ  HAR  H  HCR5  0   0.330   3.4987   0.8096   1.4272
 9KQ  HAK  H  HCR6  0   0.257  -3.3033  -1.9184   0.1006

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 9KQ  N1   C2   aromatic  1.353  0.020  1.353
 9KQ  N1   C6   aromatic  1.295  0.020  1.295
 9KQ  C2   N3   aromatic  1.305  0.020  1.305
 9KQ  C2   CAP  single    1.475  0.020  1.475
 9KQ  N3   C4   aromatic  1.349  0.020  1.349
 9KQ  C4   C5   aromatic  1.417  0.020  1.417
 9KQ  C4   CAA  aromatic  1.411  0.020  1.411
 9KQ  C5   C6   aromatic  1.416  0.020  1.416
 9KQ  C5   CAD  aromatic  1.410  0.020  1.410
 9KQ  C6   NAQ  single    1.405  0.020  1.405
 9KQ  CAA  CAB  aromatic  1.368  0.020  1.368
 9KQ  CAB  CAC  aromatic  1.410  0.020  1.410
 9KQ  CAC  CAD  aromatic  1.368  0.020  1.368
 9KQ  CAK  CAL  aromatic  1.385  0.020  1.385
 9KQ  CAK  CAP  aromatic  1.396  0.020  1.396
 9KQ  CAL  CAM  aromatic  1.390  0.020  1.390
 9KQ  CAM  CAN  aromatic  1.388  0.020  1.388
 9KQ  CAN  CAO  aromatic  1.387  0.020  1.387
 9KQ  CAO  CAP  aromatic  1.395  0.020  1.395
 9KQ  CAQ  NAQ  aromatic  1.363  0.020  1.363
 9KQ  CAQ  NAT  aromatic  1.294  0.020  1.294
 9KQ  NAQ  CAR  aromatic  1.364  0.020  1.364
 9KQ  CAR  NAS  aromatic  1.294  0.020  1.294
 9KQ  NAS  NAT  aromatic  1.362  0.020  1.362
 9KQ  CAA  HAA  single    0.930  0.020  1.080
 9KQ  CAB  HAB  single    0.930  0.020  1.080
 9KQ  CAC  HAC  single    0.930  0.020  1.080
 9KQ  CAD  HAD  single    0.930  0.020  1.080
 9KQ  CAK  HAK  single    0.930  0.020  1.080
 9KQ  CAL  HAL  single    0.930  0.020  1.080
 9KQ  CAM  HAM  single    0.930  0.020  1.080
 9KQ  CAN  HAN  single    0.930  0.020  1.080
 9KQ  CAO  HAO  single    0.930  0.020  1.080
 9KQ  CAQ  HAQ  single    0.930  0.020  1.080
 9KQ  CAR  HAR  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 9KQ  C6   N1   C2   118.16  3.000
 9KQ  CAP  C2   N3   118.91  3.000
 9KQ  CAP  C2   N1   116.59  3.000
 9KQ  N3   C2   N1   124.50  3.000
 9KQ  C4   N3   C2   118.18  3.000
 9KQ  CAA  C4   C5   119.09  3.000
 9KQ  CAA  C4   N3   119.12  3.000
 9KQ  C5   C4   N3   121.78  3.000
 9KQ  CAD  C5   C6   126.28  3.000
 9KQ  CAD  C5   C4   119.86  3.000
 9KQ  C6   C5   C4   113.85  3.000
 9KQ  NAQ  C6   C5   121.36  3.000
 9KQ  NAQ  C6   N1   115.29  3.000
 9KQ  C5   C6   N1   123.34  3.000
 9KQ  HAA  CAA  CAB  121.45  3.000
 9KQ  HAA  CAA  C4   118.61  3.000
 9KQ  CAB  CAA  C4   119.93  3.000
 9KQ  HAB  CAB  CAC  119.37  3.000
 9KQ  HAB  CAB  CAA  119.80  3.000
 9KQ  CAC  CAB  CAA  120.82  3.000
 9KQ  HAC  CAC  CAD  119.81  3.000
 9KQ  HAC  CAC  CAB  119.66  3.000
 9KQ  CAD  CAC  CAB  120.52  3.000
 9KQ  HAD  CAD  CAC  119.31  3.000
 9KQ  HAD  CAD  C5   120.97  3.000
 9KQ  CAC  CAD  C5   119.70  3.000
 9KQ  HAK  CAK  CAP  119.73  3.000
 9KQ  HAK  CAK  CAL  119.89  3.000
 9KQ  CAP  CAK  CAL  120.39  3.000
 9KQ  HAL  CAL  CAM  120.09  3.000
 9KQ  HAL  CAL  CAK  119.68  3.000
 9KQ  CAM  CAL  CAK  120.23  3.000
 9KQ  HAM  CAM  CAN  120.20  3.000
 9KQ  HAM  CAM  CAL  120.09  3.000
 9KQ  CAN  CAM  CAL  119.71  3.000
 9KQ  HAN  CAN  CAO  119.60  3.000
 9KQ  HAN  CAN  CAM  120.19  3.000
 9KQ  CAO  CAN  CAM  120.21  3.000
 9KQ  HAO  CAO  CAP  119.84  3.000
 9KQ  HAO  CAO  CAN  119.77  3.000
 9KQ  CAP  CAO  CAN  120.39  3.000
 9KQ  CAO  CAP  CAK  119.08  3.000
 9KQ  CAO  CAP  C2   120.66  3.000
 9KQ  CAK  CAP  C2   120.25  3.000
 9KQ  HAQ  CAQ  NAT  126.71  3.000
 9KQ  HAQ  CAQ  NAQ  123.28  3.000
 9KQ  NAT  CAQ  NAQ  109.99  3.000
 9KQ  CAR  NAQ  CAQ  104.43  3.000
 9KQ  CAR  NAQ  C6   129.38  3.000
 9KQ  CAQ  NAQ  C6   125.94  3.000
 9KQ  HAR  CAR  NAS  126.10  3.000
 9KQ  HAR  CAR  NAQ  123.93  3.000
 9KQ  NAS  CAR  NAQ  109.92  3.000
 9KQ  NAT  NAS  CAR  107.83  3.000
 9KQ  NAS  NAT  CAQ  107.81  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 9KQ  CONST_01  C4   N3   C2   N1     0.00  0.0  0
 9KQ  CONST_02  CAK  CAP  C2   N1   180.00  0.0  0
 9KQ  CONST_03  CAO  CAP  C2   N1     0.00  0.0  0
 9KQ  CONST_04  C4   C5   C6   N1     0.00  0.0  0
 9KQ  CONST_05  CAD  C5   C6   N1   180.00  0.0  0
 9KQ  CONST_08  C5   C6   N1   C2     0.00  0.0  0
 9KQ  CONST_09  NAQ  C6   N1   C2   180.00  0.0  0
 9KQ  CONST_10  C5   C4   N3   C2     0.00  0.0  0
 9KQ  CONST_11  CAA  C4   N3   C2   180.00  0.0  0
 9KQ  CONST_12  CAL  CAK  CAP  C2   180.00  0.0  0
 9KQ  CONST_13  CAN  CAO  CAP  C2   180.00  0.0  0
 9KQ  CONST_14  C6   N1   C2   N3     0.00  0.0  0
 9KQ  CONST_15  CAK  CAP  C2   N3     0.00  0.0  0
 9KQ  CONST_16  CAO  CAP  C2   N3   180.00  0.0  0
 9KQ  CONST_17  C6   C5   C4   N3     0.00  0.0  0
 9KQ  CONST_18  CAD  C5   C4   N3   180.00  0.0  0
 9KQ  CONST_19  CAB  CAA  C4   N3   180.00  0.0  0
 9KQ  CONST_20  CAP  C2   N3   C4   180.00  0.0  0
 9KQ  CONST_21  NAQ  C6   C5   C4   180.00  0.0  0
 9KQ  CONST_22  CAC  CAD  C5   C4     0.00  0.0  0
 9KQ  CONST_23  CAC  CAB  CAA  C4     0.00  0.0  0
 9KQ  CONST_24  CAB  CAA  C4   C5     0.00  0.0  0
 9KQ  CONST_27  CAB  CAC  CAD  C5     0.00  0.0  0
 9KQ  CONST_28  CAP  C2   N1   C6   180.00  0.0  0
 9KQ  CONST_29  CAA  C4   C5   C6   180.00  0.0  0
 9KQ  CONST_30  CAC  CAD  C5   C6   180.00  0.0  0
 9KQ  CONST_31  NAT  CAQ  NAQ  C6   180.00  0.0  0
 9KQ  CONST_32  NAS  CAR  NAQ  C6   180.00  0.0  0
 9KQ  CONST_33  CAD  C5   C4   CAA    0.00  0.0  0
 9KQ  CONST_34  CAD  CAC  CAB  CAA    0.00  0.0  0
 9KQ  CONST_35  NAQ  C6   C5   CAD    0.00  0.0  0
 9KQ  CONST_36  CAN  CAM  CAL  CAK    0.00  0.0  0
 9KQ  CONST_37  CAN  CAO  CAP  CAK    0.00  0.0  0
 9KQ  CONST_38  CAO  CAP  CAK  CAL    0.00  0.0  0
 9KQ  CONST_39  CAO  CAN  CAM  CAL    0.00  0.0  0
 9KQ  CONST_40  CAP  CAK  CAL  CAM    0.00  0.0  0
 9KQ  CONST_41  CAP  CAO  CAN  CAM    0.00  0.0  0
 9KQ  CONST_42  NAS  CAR  NAQ  CAQ    0.00  0.0  0
 9KQ  CONST_43  CAR  NAS  NAT  CAQ    0.00  0.0  0
 9KQ  CONST_44  NAS  NAT  CAQ  NAQ    0.00  0.0  0
 9KQ  CONST_45  NAT  NAS  CAR  NAQ    0.00  0.0  0
 9KQ  CONST_46  NAT  CAQ  NAQ  CAR    0.00  0.0  0
 9KQ  CONST_47  HAK  CAK  CAP  C2     0.00  0.0  0
 9KQ  CONST_48  HAO  CAO  CAP  C2     0.00  0.0  0
 9KQ  CONST_49  HAA  CAA  C4   N3     0.00  0.0  0
 9KQ  CONST_50  HAD  CAD  C5   C4   180.00  0.0  0
 9KQ  CONST_51  HAB  CAB  CAA  C4   180.00  0.0  0
 9KQ  CONST_52  HAC  CAC  CAD  C5   180.00  0.0  0
 9KQ  CONST_53  HAQ  CAQ  NAQ  C6     0.00  0.0  0
 9KQ  CONST_54  HAR  CAR  NAQ  C6     0.00  0.0  0
 9KQ  CONST_55  HAM  CAM  CAL  CAK  180.00  0.0  0
 9KQ  CONST_56  HAN  CAN  CAM  CAL  180.00  0.0  0
 9KQ  CONST_57  HAL  CAL  CAM  CAN  180.00  0.0  0

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 9KQ  plan-1  C6   0.020
 9KQ  plan-1  CAQ  0.020
 9KQ  plan-1  NAQ  0.020
 9KQ  plan-1  CAR  0.020
 9KQ  plan-1  NAS  0.020
 9KQ  plan-1  NAT  0.020
 9KQ  plan-1  HAQ  0.020
 9KQ  plan-1  HAR  0.020
 9KQ  plan-2  C2   0.020
 9KQ  plan-2  CAK  0.020
 9KQ  plan-2  CAL  0.020
 9KQ  plan-2  CAM  0.020
 9KQ  plan-2  CAN  0.020
 9KQ  plan-2  CAO  0.020
 9KQ  plan-2  CAP  0.020
 9KQ  plan-2  HAL  0.020
 9KQ  plan-2  HAM  0.020
 9KQ  plan-2  HAN  0.020
 9KQ  plan-2  HAO  0.020
 9KQ  plan-2  HAK  0.020
 9KQ  plan-3  N1   0.020
 9KQ  plan-3  C2   0.020
 9KQ  plan-3  N3   0.020
 9KQ  plan-3  C4   0.020
 9KQ  plan-3  C5   0.020
 9KQ  plan-3  C6   0.020
 9KQ  plan-3  CAA  0.020
 9KQ  plan-3  CAB  0.020
 9KQ  plan-3  CAC  0.020
 9KQ  plan-3  CAD  0.020
 9KQ  plan-3  CAP  0.020
 9KQ  plan-3  NAQ  0.020
 9KQ  plan-3  HAA  0.020
 9KQ  plan-3  HAB  0.020
 9KQ  plan-3  HAC  0.020
 9KQ  plan-3  HAD  0.020

